tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

C16H28F3N3O2 — CID 58593029

IUPACtert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3
InChIKeyGSWCZXYZUOSBKE-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (PubChem CID 58593029) has the molecular formula C16H28F3N3O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
PubChem CID58593029
Molecular FormulaC16H28F3N3O2
Molecular Weight351.41 g/mol
Exact Mass351.21
IUPAC Nametert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3
InChIKeyGSWCZXYZUOSBKE-UHFFFAOYSA-N
XLogP2.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
CID 39870957
tert-Butyl 2,8-diazaspiro(4.5)decane-8-carboxylate
CID 23282900
tert-Butyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 34178604
4-(2,2-Difluoro-ethylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 45158821
Tert-butyl 6,6-difluoro-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 49761220
tert-Butyl 4-amino-3,3-difluoropiperidine-1-carboxylate
CID 56932105
Tert-butyl 3-methyl-2,8-diazaspiro(4.5)decane-8-carboxylate
CID 70288814
tert-butyl N-(3,3-difluoropiperidin-4-yl)carbamate
CID 72207657
Tert-butyl 6,6-difluoro-2,8-diazaspiro(4.5)decane-2-carboxylate
CID 83670284
t-Butyl (4R)-4-amino-3,3-difluoropiperidine-1-carboxylate
CID 86333108
Tert-butyl 4-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 21993671
tert-Butyl 4-((trifluoromethyl)amino)piperidine-1-carboxylate
CID 71629851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (CID 58593029) is tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is GSWCZXYZUOSBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58593029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).